3-[3-[[2-(5-tert-butyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enamide

C28H24F4N4O2 — CID 68682885

About 3-[3-[[2-(5-tert-butyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enamide

3-[3-[[2-(5-tert-butyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 68682885) has the molecular formula C28H24F4N4O2 and a molecular weight of 524.52 g/mol. Its IUPAC name is 3-[3-[[2-(5-tert-butyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[3-[[2-(5-tert-butyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 68682885
• Molecular Formula: C28H24F4N4O2
• Molecular Weight: 524.52 g/mol
• Exact Mass: 524.18
• IUPAC Name: 3-[3-[[2-(5-tert-butyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: CC(C)(C)c1cnc(-c2cc(Oc3cccc(C=CC(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3)ccn2)[nH]1
• InChI: InChI=1S/C28H24F4N4O2/c1-27(2,3)24-16-34-26(36-24)23-15-20(11-12-33-23)38-19-6-4-5-17(13-19)7-10-25(37)35-18-8-9-22(29)21(14-18)28(30,31)32/h4-16H,1-3H3,(H,34,36)(H,35,37)
• InChIKey: XWSAZCZXDKHLRY-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.52
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(5-tert-butyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of 3-[3-[[2-(5-tert-butyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enamide (CID 68682885) is 3-[3-[[2-(5-tert-butyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for 3-[3-[[2-(5-tert-butyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for 3-[3-[[2-(5-tert-butyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enamide is CC(C)(C)c1cnc(-c2cc(Oc3cccc(C=CC(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3)ccn2)[nH]1.

What is the InChIKey of 3-[3-[[2-(5-tert-butyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is XWSAZCZXDKHLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N4O2/c1-27(2,3)24-16-34-26(36-24)23-15-20(11-12-33-23)38-19-6-4-5-17(13-19)7-10-25(37)35-18-8-9-22(29)21(14-18)28(30,31)32/h4-16H,1-3H3,(H,34,36)(H,35,37).

What are the key properties of 3-[3-[[2-(5-tert-butyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enamide?

3-[3-[[2-(5-tert-butyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 524.52 g/mol, XLogP of 7.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[2-(5-tert-butyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 68682885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).